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Nicotinamide

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Nicotinamide
IUPAC Name: pyridine-3-carboxamide
Molecular Formula: C6H6N2O
SMILES: C1=CC(=CN=C1)C(=O)N
Inchi: 1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Inchi Key: DFPAKSUCGFBDDF-UHFFFAOYSA-N
Cas No: 98-92-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 936
Zinc: ZINC5878
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.12
Mass (g/mol) 122.048
Molar Refractivity 32.33
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 55.98
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 130.00 to 132.00
Boiling Point (°C@760.00mm Hg) 334.41 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.181
iLOGP 0.70
XLOGP3 -0.37
WLOGP 0.18
MLOGP -0.43
ESOL Log S -0.79
ESOL Solubility (mg/ml) 19.7
ESOL Solubility (mol/l) 0.162
ESOL Class: esol_class Very soluble
Ali Log S -0.34
Ali Solubility (mg/ml) 55.5
Ali Solubility (mol/l) 0.45
Ali Class Very soluble
Silicos-IT LogSw -1.57
Silicos-IT Solubility (mg/ml) 3.3
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.296
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.361
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0